(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanoic acid

• ChemBase ID: 796403
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: C(=O)([C@H](Cc1ccccc1)NC(=O)c1cnccn1)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1nccnc1)Cc1ccccc1
• InChI: InChI=1S/C14H13N3O3/c18-13(12-9-15-6-7-16-12)17-11(14(19)20)8-10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,17,18)(H,19,20)/t11-/m0/s1
• InChIKey: DWYZPDHMMZGQAP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanoic acid
• Synonyms: (S)-3-PHENYL-2-[(PYRAZIN-2-YLCARBONYL)AMINO] PROPANOIC ACID

Database IDs

• CAS Number: 114457-94-2

CALCULATED PROPERTIES

• Acid pKa: 3.2107542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5661561
• LogD (pH = 7.4): -2.7424119
• Log P: 0.70114154
• Molar Refractivity: 70.5448 cm^3
• Polarizability: 27.049767 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%